Logo RUB
  • Institute
    • ICAMS
      • Mission
      • Structure
      • Members
      • Fellows
    • Departments & Research Groups
      • Atomistic Modelling and Simulation
      • Scale-Bridging Thermodynamic and Kinetic Simulation
      • Micromechanical and Macroscopic Modelling
      • Artificial Intelligence for Integrated Material Science
      • Computational Design of Functional Interfaces
      • Scale-Bridging Simulation of Functional Composites
      • Materials Informatics and Data Science
      • High-Performance Computing in Materials Science
    • Central Services
      • Coordination Office
      • IT
  • Research
    • Overview
    • Publications
    • Software and Data
    • Collaborative research
    • Research networks
    • Young enterprises
  • Teaching
    • Overview
    • Materialwissenschaft B.Sc.
    • Materials Science and Simulation M.Sc.
    • ICAMS Graduate School
    • Student Projects
  • News & Events
    • Overview
    • News
    • Seminars and Workshops
    • Conferences
  • Services
    • Overview
    • Contact
    • Open positions
    • Travel information
 
ICAMS
ICAMS
MENÜ
  • RUB-STARTSEITE
  • Institute
    • ICAMS
    • Departments & Research Groups
    • Central Services
  • Research
    • Overview
    • Publications
    • Software and Data
    • Collaborative research
    • Research networks
    • Young enterprises
  • Teaching
    • Overview
    • Materialwissenschaft B.Sc.
    • Materials Science and Simulation M.Sc.
    • ICAMS Graduate School
    • Student Projects
  • News & Events
    • Overview
    • News
    • Seminars and Workshops
    • Conferences
  • Services
    • Overview
    • Contact
    • Open positions
    • Travel information
Home » Research » Publications

Just another WordPress site - Ruhr-Universität Bochum

Ab-initio study of C and N point defects in the C14-Fe2Nb phase

A. Ladines, R. Drautz, T. Hammerschmidt

Journal of Alloys and Compounds, 693, 1315-1322, (2017)

DOI: 10.1016/j.jallcom.2016.10.030

Download: BibTEX

Nb-alloying of steels can lead to the formation of topologically close-packed (TCP) phases, particularly Fe2Nb Laves and Fe7Nb6μ phases. The stability of these TCP phases is strongly affected by the presence of light elements like C and N. We calculate the solution energy of C and N in C14-Fe2Nb using density functional theory. N shows a strong preference to dissolve in larger interstitial voids while C shows a strong tendency to bind with a neighbouring Nb atom. The computed solution energies suggest N incorporation into Fe2Nb Laves phases while C is hardly soluble. The N-N interaction in Fe2Nb is strongly attractive and twice as strong as that of C-C. A comparison to C interstitials in the μ-Fe7Nb6 phase shows similar dependence of the solution energy on the atomic environment. In order to aid future work, we additionally provide the coordinates of interstitial sites in all TCP phases (A15, Zr4Al3, C14, C15, C36, χ, μ, σ, M, P, δ and R.) in the supplementary material.

back
{"type":"article", "name":"a.ladines20172", "author":"A. Ladines and R. Drautz and T. Hammerschmidt", "title":"Abinitio study of C and N point defects in the C14Fe2Nb phase", "journal":"Journal of Alloys and Compounds", "volume":"693", "OPTnumber":"", "OPTmonth":"2", "year":"2017", "OPTpages":"1315-1322", "OPTnote":"", "OPTkey":"TCP phases; density functional theory", "DOI":"10.1016/j.jallcom.2016.10.030"}
Logo RUB
  • Open positions
  • Travel information
  • Imprint
  • Privacy Policy
  • Sitemap
Ruhr-Universität Bochum
Universitätsstraße 150
44801 Bochum

  • Open positions
  • Travel information
  • Imprint
  • Privacy Policy
  • Sitemap
Seitenanfang Kontrast N